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Nd4Tl5In

Alexandria ALEX

Alex-ID: agm006129273 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Tl5In
Alex-ID
agm006129273
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.29
ų
Cell a
5.0940
Å
Cell b
6.7185
Å
Cell c
9.7395
Å
α angle
113.37
°
β angle
105.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Tl5In
Nd
4.00 · 40.0%
Tl
5.00 · 50.0%
In
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.3499
eV/atom
Corrected total energy
-37.1900
eV
Raw total energy
-37.1900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.9030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_290_spg12

Decomposition

Nd3TlIn4 Nd3Tl5 NdTl

Computed at

2023-10-11 05:40:47

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006129273).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006129273
data_agm006129273
_cell_length_a     5.09404
_cell_length_b     6.71846
_cell_length_c     9.73946
_cell_angle_alpha  113.37288
_cell_angle_beta   105.15972
_cell_angle_gamma  89.99928
_cell_volume       293.29377
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.69789 0.28282 0.39578 1.00000
  Nd2 Nd 0.08661 0.83701 0.17321 1.00000
  Nd3 Nd 0.30211 0.71718 0.60422 1.00000
  Nd4 Nd 0.91339 0.16299 0.82679 1.00000
  Tl1 Tl 0.29510 0.20075 0.59020 1.00000
  Tl2 Tl 0.10476 0.36694 0.20952 1.00000
  Tl3 Tl 0.89524 0.63306 0.79048 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.70490 0.79925 0.40980 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
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